相关论文: Electrostatic energy of solid binary ionic mixture…

We compute the energy spectrum of the ground state of a 2D Dirac electron in the presence of a Coulomb potential and a constant magnetic field perpendicular to the plane where the the electron is confined. With the help of a mixed-basis…

The article deals with the extension of the relativistic double-ionization equation-of-motion coupled-cluster (DI-EOMCC) method [H. Pathak et al. Phys. Rev. A 90, 010501(R) (2014)] for the molecular systems. The Dirac-Coulomb (DC)…

We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…

The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive…

Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…

We have calculated the total energy of the helium atom in higher excited state. The Coulomb and exchange integrals are evaluated via spherical harmonics. The interaction of the magnetic moments of the electrons between them and also with…

One-dimensional ideal diatomic gas is simulated through possible types of motion of a molecule. Energy of each type of its motion is calculated from theory and numerical method. Calculation of kinetic energy of an atom in…

We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…

We study theoretically two consequences of the mixed classical phase space for three repulsively-interacting bosonic particles in a circular trap. First, we show that the energy levels of the corresponding quantum system are well described…

In this manuscript we provide a family of lower bounds on the indirect Coulomb energy for atomic and molecular systems in two dimensions in terms of a functional of the single particle density with gradient correction terms.

We study the thermodynamic properties of a partially ionized hydrogen plasma in strong magnetic fields, B ~ 10^{12}-10^{13} G, typical of neutron stars. The properties of the plasma depend significantly on the quantum-mechanical sizes and…

The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…

Assuming the charged particle to be a two-dimensional oscillator that scatters the classical background of zero-point field one can deduce the Coulomb force of the two interacting particles. The correct deduction of the force is conditioned…

The dynamical properties and diffusive behavior of a collection of mutually interacting particles are numerically investigated for two types of long-range interparticle interactions: Coulomb-electrostatic and dipole-electrodynamic. It is…

In this work the free energy of solid phases is computed for the Lennard-Jones potential and for a model of NaCl. The free energy is evaluated through the Einstein crystal/molecule methodologies using the Molecular Dynamics programs:…

The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…

The manipulation of individual colloidal particles using optical tweezers has allowed vacancies to be created in two-dimensional (2d) colloidal crystals, with unprecedented possibility of real-time monitoring the dynamics of such defects…

We present a computational scheme based on classical molecular dynamics to study chaotic billiards in static external magnetic fields. The method allows to treat arbitrary geometries and several interacting particles. We test the scheme for…

We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…